The title compound, CHNO·CHCl, was obtained as a product of a double aza-Michael addition of hydroxyl-amine on a Chiron with a known absolute configuration. The enanti-opure compound crystallized as a chloro-form solvate, in space group 1, and diffraction data were collected at room temperature with Ag α radiation. The Flack parameter refined to = -0.01 (16); however, the Flack and Watkin 2 plot clearly shows that differences between Friedel opposites (the component of the plot) do not carry any reliable information about resonant scattering of Cl atoms, and are rather dominated by random and systematic errors. The factor calculated using 1941 acentric Friedel pairs is = 0.995. On the other hand, the 2 component of the plot, related to average intensities of Friedel pairs, shows that data are of good quality ( = 0.069). This example illustrates that while using Ag α radiation (λ = 0.56083 Å), scatterers heavier than Cl should be present in a chiral crystal in order to determine confidently the absolute structure of the crystal.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462232PMC
http://dx.doi.org/10.1107/S2414314620007889DOI Listing

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